NCID-ZINC05022589

MMsINC code: MMs02428936

• Type: Ionized
• Formula: C₂₄H₃₁N₁₀O₈-
• SMILES: O1C(CO)C(O)C([O-])C1n1c2ncnc(NCCCCNc3ncnc4n(cnc34)C3OC(CO)C(O)C3O)c2nc1
• InChI: InChI=1/C24H31N10O8/c35-5-11-15(37)17(39)23(41-11)33-9-31-13-19(27-7-29-21(13)33)25-3-1-2-4-26-20-14-22(30-8-28-20)34(10-32-14)24-18(40)16(38)12(6-36)42-24/h7-12,15-18,23-24,35-39H,1-6H2,(H,25,27,29)(H,26,28,30)/q-1/t11-,12-,15+,16+,17-,18+,23+,24-/m0/s1

Potential Energy
Epot(MMFF94)=112.359 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 587.574 g/mol
• logS: -2.96104
• SlogP: -1.8776
• Reactive groups: 0

Topological Properties

• Globularity: 0.0126986
• Sterimol/B1: 2.54768
• Sterimol/B2: 3.23299
• Sterimol/B3: 4.67678
• Sterimol/B4: 7.85278
• Sterimol/L: 28.5897

Surface and Volume Properties

• Accessible surface: 887.624
• Positive charged surface: 678.397
• Negative charged surface: 209.227
• Volume: 504.25
• Hydrophobic surface: 464.778
• Hydrophilic surface: 422.846

Pharmacophoric Properties

• Hydrogen bond donors: 7
• Hydrogen bond acceptors: 13
• Acid groups: 1
• Basic groups: 0
• Chiral centers: 8

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 3
• Oprea's lead like rule: 0